Information card for entry 2300760

Structure parameters

• Formula: C20 H14 O3 S
• Calculated formula: C20 H14 O3 S
• SMILES: S(=C1C(=C2C(=O)c3c(C2=O)cccc3)c2c(C1=O)cccc2)(C)C
• Title of publication: Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival
• Authors of publication: Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 678 - 687
• a: 14.4765 ± 0.0002 Å
• b: 9.1539 ± 0.0001 Å
• c: 23.3338 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3092.11 ± 0.08 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0682
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.39222 Å
• Diffraction radiation type: CuKβ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No